HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 15.474 | 16.188 | 15.627 | 90.00 | 100.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.631 | 16.038 | 15.243 | 90.00 | 95.32 | 90.00 | -2495.786 eV | 1.94% | Download CIF |
| MACE-OFF | C2/c (15) | 15.002 | 16.176 | 15.029 | 90.00 | 97.84 | 90.00 | -287016.283 kJ/mol | 1.39% | Download CIF |
| UMA Best | C2/c (15) | 15.477 | 16.195 | 15.627 | 90.00 | 100.32 | 90.00 | -2491.647 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.611 | 16.147 | 15.182 | 90.00 | 94.54 | 90.00 | -2495.776 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.971 | 16.146 | 15.088 | 90.00 | 98.79 | 90.00 | -287016.258 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.585 | 16.303 | 15.330 | 90.00 | 99.32 | 90.00 | -2491.282 eV | 0.65% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.